Information card for entry 2204395

Structure parameters

• Chemical name: Benzimidazolium hydrogen bis(3-carboxyphenoxyacetate)
• Formula: C25 H22 N2 O10
• Calculated formula: C25 H22 N2 O10
• SMILES: c12ccccc2[nH+]c[nH]1.C(=O)(COc1cc(ccc1)C(=O)O)O.C(=O)(COc1cc(ccc1)C(=O)O)[O-]
• Title of publication: Benzimidazolium hydrogen bis(3-carboxyphenoxyacetate)
• Authors of publication: Gao, Shan; Huo, Li-Hua; Gu, Chang-Sheng; Zhao, Hui; Ng, Seik Weng
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2004
• Journal volume: 60
• Journal issue: 10
• Pages of publication: o1856 - o1858
• a: 11.255 ± 0.002 Å
• b: 14.108 ± 0.003 Å
• c: 14.576 ± 0.003 Å
• α: 90°
• β: 103.37 ± 0.03°
• γ: 90°
• Cell volume: 2251.7 ± 0.8 ų
• Cell temperature: 295 ± 2 K
• Ambient diffraction temperature: 295 ± 2 K
• Number of distinct elements: 4
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0837
• Residual factor for significantly intense reflections: 0.0687
• Weighted residual factors for significantly intense reflections: 0.1886
• Weighted residual factors for all reflections included in the refinement: 0.1962
• Goodness-of-fit parameter for all reflections included in the refinement: 1.182
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes